6PF4

Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	92.190, 96.437, 135.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.547 - 2.854
R-factor	0.2395
Rwork	0.239
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzw
RMSD bond length	0.003
RMSD bond angle	0.615
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.020
High resolution limit [Å]	2.840	2.840
Number of reflections	28415	3981
<I/σ(I)>	10.29	3.2
Completeness [%]	97.6	86
Redundancy	7	6
CC(1/2)	0.995	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295.15	Well solution 28 % PEG 4000, 0.2 M lithium sulfate, 0.1 M Tris Drop ratio 1:1 enzyme mix/well solution